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Molecular dynamics and dielectric relaxation of nitrogen oxide near fullerene "sphere" - computer simulation

Przemysław Raczyński 1Sebastian Pałucha Paweł Brol Zygmunt Gburski 

1. University of Silesia, Katowice, Poland


Computer simulation (MD method) studies are presented of the nanosystem composed of nitrogen oxide molecules surrounded single fullerene. The calculations were performed for several temperatures and densities (solid and fluid phases of nitrogen oxide thin layer). The radial distribution function, mean square displacement and diffusion coefficient of NO have been obtained. The influence of fullerene on the calculated dielectric loss spectra are visible as compared to the calculated spectra of bulk sample of nitrogen oxide.


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Przemysław Raczyński
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-29 10:30
Revised:   2009-06-08 12:55